2-acetamido-N-[(1S)-1-[4-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide

C26H30N4O3S — CID 121336069

IUPAC2-acetamido-N-[(1S)-1-[4-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCOc1cccc2c1CCN(Cc1ccc([C@H](C)NC(=O)c3sc(NC(C)=O)nc3C)cc1)C2
InChIInChI=1S/C26H30N4O3S/c1-16(27-25(32)24-17(2)28-26(34-24)29-18(3)31)20-10-8-19(9-11-20)14-30-13-12-22-21(15-30)6-5-7-23(22)33-4/h5-11,16H,12-15H2,1-4H3,(H,27,32)(H,28,29,31)/t16-/m0/s1
InChIKeyRJOOMQCEQGXCMC-INIZCTEOSA-N
MW478.62 g/mol
LogP4.47
Rot. Bonds7

About 2-acetamido-N-[(1S)-1-[4-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide

2-acetamido-N-[(1S)-1-[4-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 121336069) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is 2-acetamido-N-[(1S)-1-[4-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-acetamido-N-[(1S)-1-[4-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID121336069
Molecular FormulaC26H30N4O3S
Molecular Weight478.62 g/mol
Exact Mass478.20
IUPAC Name2-acetamido-N-[(1S)-1-[4-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCOc1cccc2c1CCN(Cc1ccc([C@H](C)NC(=O)c3sc(NC(C)=O)nc3C)cc1)C2
InChIInChI=1S/C26H30N4O3S/c1-16(27-25(32)24-17(2)28-26(34-24)29-18(3)31)20-10-8-19(9-11-20)14-30-13-12-22-21(15-30)6-5-7-23(22)33-4/h5-11,16H,12-15H2,1-4H3,(H,27,32)(H,28,29,31)/t16-/m0/s1
InChIKeyRJOOMQCEQGXCMC-INIZCTEOSA-N
XLogP4.47
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-acetamido-N-[(1S)-1-[4-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[(1S)-1-[4-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-acetamido-N-[(1S)-1-[4-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 121336069) is 2-acetamido-N-[(1S)-1-[4-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-acetamido-N-[(1S)-1-[4-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-acetamido-N-[(1S)-1-[4-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is COc1cccc2c1CCN(Cc1ccc([C@H](C)NC(=O)c3sc(NC(C)=O)nc3C)cc1)C2.
What is the InChIKey of 2-acetamido-N-[(1S)-1-[4-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is RJOOMQCEQGXCMC-INIZCTEOSA-N. The full InChI is InChI=1S/C26H30N4O3S/c1-16(27-25(32)24-17(2)28-26(34-24)29-18(3)31)20-10-8-19(9-11-20)14-30-13-12-22-21(15-30)6-5-7-23(22)33-4/h5-11,16H,12-15H2,1-4H3,(H,27,32)(H,28,29,31)/t16-/m0/s1.
What are the key properties of 2-acetamido-N-[(1S)-1-[4-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
2-acetamido-N-[(1S)-1-[4-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 478.62 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[(1S)-1-[4-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 121336069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).